3-ethyl-5-[(2S)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 431584
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CC)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H21N5O3/c1-3-17-21-18(27-22-17)15-8-6-10-23(15)19(25)13-11-20-24(12-13)14-7-4-5-9-16(14)26-2/h4-5,7,9,11-12,15H,3,6,8,10H2,1-2H3/t15-/m0/s1
• InChIKey: MZZGOEBICCDJRB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[(2S)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[(2S)-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-ethyl-5-((2S)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)-1,2,4-oxadiazole

理论计算性质

Provided by Chembridge

• LOG S: -2.9
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.2

JChem

• 摩尔折射率: 100.848 cm^3
• 极化性: 37.73997 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4436784
• LogD (pH = 7.4): 2.4436834
• Log P: 2.4436834